U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C7H7N4O2.C2H3O2.2Na
Molecular Weight 284.1796
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of THEOPHYLLINE SODIUM ACETATE ANHYDROUS

SMILES

[Na+].[Na+].CC([O-])=O.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O

InChI

InChIKey=DCJGJEZFCWRDSY-UHFFFAOYSA-L
InChI=1S/C7H8N4O2.C2H4O2.2Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-2(3)4;;/h3H,1-2H3,(H,8,9,12);1H3,(H,3,4);;/q;;2*+1/p-2

HIDE SMILES / InChI

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C2H3O2
Molecular Weight 59.044
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C7H8N4O2
Molecular Weight 180.164
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 00:24:30 UTC 2023
Edited
by admin
on Sat Dec 16 00:24:30 UTC 2023
Record UNII
75YK6TWH9F
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
THEOPHYLLINE SODIUM ACETATE ANHYDROUS
Common Name English
ACETIC ACID, SODIUM SALT (1:1), MIXT. WITH 3,7-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE SODIUM SALT
Common Name English
THEOPHYLLINE SODIUM ACETATE [MI]
Common Name English
EQUIMOLAR MIXTURE OF THEOPHYLLINE SODIUM AND SODIUM ACETATE
Common Name English
Theophylline sodium acetate [WHO-DD]
Common Name English
Code System Code Type Description
PUBCHEM
91886585
Created by admin on Sat Dec 16 00:24:30 UTC 2023 , Edited by admin on Sat Dec 16 00:24:30 UTC 2023
PRIMARY
EPA CompTox
DTXSID901000911
Created by admin on Sat Dec 16 00:24:30 UTC 2023 , Edited by admin on Sat Dec 16 00:24:30 UTC 2023
PRIMARY
MERCK INDEX
m10706
Created by admin on Sat Dec 16 00:24:30 UTC 2023 , Edited by admin on Sat Dec 16 00:24:30 UTC 2023
PRIMARY Merck Index
CAS
8002-89-9
Created by admin on Sat Dec 16 00:24:30 UTC 2023 , Edited by admin on Sat Dec 16 00:24:30 UTC 2023
PRIMARY
FDA UNII
75YK6TWH9F
Created by admin on Sat Dec 16 00:24:30 UTC 2023 , Edited by admin on Sat Dec 16 00:24:30 UTC 2023
PRIMARY
Related Record Type Details
SOLVATE->ANHYDROUS
Related Record Type Details
ACTIVE MOIETY